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	hartrees
Energy at 0K	-304.119493
Energy at 298.15K	-304.126022
HF Energy	-304.119493
Nuclear repulsion energy	192.973172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2990	2994	0.42
2	A	2897	2902	0.40
3	A	1449	1451	0.11
4	A	1352	1354	10.89
5	A	1157	1159	1.95
6	A	1090	1092	0.90
7	A	973	975	10.97
8	A	897	898	74.72
9	A	762	763	2.53
10	A	695	696	3.21
11	A	370	370	5.57
12	B	2987	2992	54.85
13	B	2894	2899	181.16
14	B	1436	1439	4.17
15	B	1297	1299	4.43
16	B	1152	1154	6.10
17	B	1082	1084	9.77
18	B	1018	1020	158.56
19	B	860	861	11.69
20	B	668	669	1.02
21	B	161	161	12.00

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.205
C2	0.000	1.135	0.322
C3	0.000	-1.135	0.322
O4	-0.392	-0.645	-0.959
O5	0.392	0.645	-0.959
H6	-1.016	1.596	0.297
H7	1.016	-1.596	0.297
H8	0.778	1.868	0.624
H9	-0.778	-1.868	0.624

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4381	1.4381	2.2925	2.2925	2.0983	2.0983	2.1055	2.1055
C2	1.4381		2.2696	2.2277	1.4267	1.1158	2.9135	1.1106	3.1166
C3	1.4381	2.2696		1.4267	2.2277	2.9135	1.1158	3.1166	1.1106
O4	2.2925	2.2277	1.4267		1.5089	2.6438	2.1128	3.1918	2.0374
O5	2.2925	1.4267	2.2277	1.5089		2.1128	2.6438	2.0374	3.1918
H6	2.0983	1.1158	2.9135	2.6438	2.1128		3.7833	1.8431	3.4874
H7	2.0983	2.9135	1.1158	2.1128	2.6438	3.7833		3.4874	1.8431
H8	2.1055	1.1106	3.1166	3.1918	2.0374	1.8431	3.4874		4.0471
H9	2.1055	3.1166	1.1106	2.0374	3.1918	3.4874	1.8431	4.0471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.913	O1	C2	H6	109.857
O1	C2	H8	110.752	O1	C3	O5	73.913
O1	C3	H7	109.857	O1	C3	H9	110.752
C2	O1	C3	104.207	C2	O4	O5	39.277
C3	O5	O4	39.277	O4	C2	H6	99.052
O4	C2	H8	143.773	O5	C3	H7	99.052
O5	C3	H9	143.773	H6	C2	H8	111.759
H7	C3	H9	111.759

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: BLYP/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.294
2	C	0.282
3	C	0.282
4	O	-0.180
5	O	-0.180
6	H	0.014
7	H	0.014
8	H	0.031
9	H	0.031

	x	y	z
x	4.184	0.271	0.000
y	0.271	6.430	0.000
z	0.000	0.000	4.112

<r²>	86.186
(<r²>)^1/2	9.284

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)